UCSF

ZINC49670037

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 39 No

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.95 12.04 -51.46 0 8 -1 106 576.701 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS1-1-E Dual Specificity Protein Phosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 780 0.22 Binding ≤ 10μM
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 78 0.26 Binding ≤ 10μM
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.20 Binding ≤ 10μM
PTN1-1-E Protein-tyrosine Phosphatase 1B (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
PTN7-1-E Protein-tyrosine Phosphatase LC-PTP (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.21 Binding ≤ 10μM
PTPRC-1-E Leukocyte Common Antigen (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DUS1_HUMAN P28562 Dual Specificity Protein Phosphatase 1, Human 780 0.22 Binding ≤ 1μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 78 0.26 Binding ≤ 1μM
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 610 0.22 Binding ≤ 1μM
MPIP1_HUMAN P30304 Dual Specificity Phosphatase Cdc25A, Human 3400 0.20 Binding ≤ 10μM
DUS1_HUMAN P28562 Dual Specificity Protein Phosphatase 1, Human 780 0.22 Binding ≤ 10μM
DUS3_HUMAN P51452 Dual Specificity Protein Phosphatase 3, Human 78 0.26 Binding ≤ 10μM
PTPRC_HUMAN P08575 Leukocyte Common Antigen, Human 610 0.22 Binding ≤ 10μM
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 1800 0.21 Binding ≤ 10μM
PTN7_HUMAN P35236 Protein-tyrosine Phosphatase LC-PTP, Human 1500 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Cyclin E associated events during G1/S transition
E2F mediated regulation of DNA replication
E2F-enabled inhibition of pre-replication complex formation
ERKs are inactivated
G0 and Early G1
G1/S-Specific Transcription
Growth hormone receptor signaling
Integrin alphaIIb beta3 signaling
Other semaphorin interactions
p53-Independent DNA Damage Response
Phosphorylation of CD3 and TCR zeta chains
Polo-like kinase mediated events
Regulation of IFNA signaling
Regulation of IFNG signaling
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.